S-[2-[[(4aS,6R,7R,7aS)-6-[6-(dimethylamino)-2-methylpurin-9-yl]-4a,7-difluoro-7-methyl-2-oxo-6,7a-dihydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]ethyl] 2,2-dimethylpropanethioate

C21H30F2N5O6PS — CID 158339005

About S-[2-[[(4aS,6R,7R,7aS)-6-[6-(dimethylamino)-2-methylpurin-9-yl]-4a,7-difluoro-7-methyl-2-oxo-6,7a-dihydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]ethyl] 2,2-dimethylpropanethioate

S-[2-[[(4aS,6R,7R,7aS)-6-[6-(dimethylamino)-2-methylpurin-9-yl]-4a,7-difluoro-7-methyl-2-oxo-6,7a-dihydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]ethyl] 2,2-dimethylpropanethioate (PubChem CID 158339005) has the molecular formula C21H30F2N5O6PS and a molecular weight of 549.54 g/mol. Its IUPAC name is S-[2-[[(4aS,6R,7R,7aS)-6-[6-(dimethylamino)-2-methylpurin-9-yl]-4a,7-difluoro-7-methyl-2-oxo-6,7a-dihydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]ethyl] 2,2-dimethylpropanethioate.

Molecular Properties

• Compound Name: S-[2-[[(4aS,6R,7R,7aS)-6-[6-(dimethylamino)-2-methylpurin-9-yl]-4a,7-difluoro-7-methyl-2-oxo-6,7a-dihydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]ethyl] 2,2-dimethylpropanethioate
• PubChem CID: 158339005
• Molecular Formula: C21H30F2N5O6PS
• Molecular Weight: 549.54 g/mol
• Exact Mass: 549.16
• IUPAC Name: S-[2-[[(4aS,6R,7R,7aS)-6-[6-(dimethylamino)-2-methylpurin-9-yl]-4a,7-difluoro-7-methyl-2-oxo-6,7a-dihydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]ethyl] 2,2-dimethylpropanethioate
• SMILES: Cc1nc(N(C)C)c2ncn([C@@H]3O[C@]4(F)COP(=O)(OCCSC(=O)C(C)(C)C)O[C@H]4[C@@]3(C)F)c2n1
• InChI: InChI=1S/C21H30F2N5O6PS/c1-12-25-14(27(6)7)13-15(26-12)28(11-24-13)17-20(5,22)16-21(23,33-17)10-32-35(30,34-16)31-8-9-36-18(29)19(2,3)4/h11,16-17H,8-10H2,1-7H3/t16-,17+,20+,21+,35?/m0/s1
• InChIKey: ZRMPJVHPHBXXRR-QETPZQPCSA-N
• XLogP: 3.97
• TPSA: 117.90 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.54
LogP ≤ 5	3.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of S-[2-[[(4aS,6R,7R,7aS)-6-[6-(dimethylamino)-2-methylpurin-9-yl]-4a,7-difluoro-7-methyl-2-oxo-6,7a-dihydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]ethyl] 2,2-dimethylpropanethioate?

The IUPAC name of S-[2-[[(4aS,6R,7R,7aS)-6-[6-(dimethylamino)-2-methylpurin-9-yl]-4a,7-difluoro-7-methyl-2-oxo-6,7a-dihydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]ethyl] 2,2-dimethylpropanethioate (CID 158339005) is S-[2-[[(4aS,6R,7R,7aS)-6-[6-(dimethylamino)-2-methylpurin-9-yl]-4a,7-difluoro-7-methyl-2-oxo-6,7a-dihydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]ethyl] 2,2-dimethylpropanethioate.

What is the SMILES notation for S-[2-[[(4aS,6R,7R,7aS)-6-[6-(dimethylamino)-2-methylpurin-9-yl]-4a,7-difluoro-7-methyl-2-oxo-6,7a-dihydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]ethyl] 2,2-dimethylpropanethioate?

The canonical SMILES for S-[2-[[(4aS,6R,7R,7aS)-6-[6-(dimethylamino)-2-methylpurin-9-yl]-4a,7-difluoro-7-methyl-2-oxo-6,7a-dihydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]ethyl] 2,2-dimethylpropanethioate is Cc1nc(N(C)C)c2ncn([C@@H]3O[C@]4(F)COP(=O)(OCCSC(=O)C(C)(C)C)O[C@H]4[C@@]3(C)F)c2n1.

What is the InChIKey of S-[2-[[(4aS,6R,7R,7aS)-6-[6-(dimethylamino)-2-methylpurin-9-yl]-4a,7-difluoro-7-methyl-2-oxo-6,7a-dihydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]ethyl] 2,2-dimethylpropanethioate?

The InChIKey is ZRMPJVHPHBXXRR-QETPZQPCSA-N. The full InChI is InChI=1S/C21H30F2N5O6PS/c1-12-25-14(27(6)7)13-15(26-12)28(11-24-13)17-20(5,22)16-21(23,33-17)10-32-35(30,34-16)31-8-9-36-18(29)19(2,3)4/h11,16-17H,8-10H2,1-7H3/t16-,17+,20+,21+,35?/m0/s1.

What are the key properties of S-[2-[[(4aS,6R,7R,7aS)-6-[6-(dimethylamino)-2-methylpurin-9-yl]-4a,7-difluoro-7-methyl-2-oxo-6,7a-dihydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]ethyl] 2,2-dimethylpropanethioate?

S-[2-[[(4aS,6R,7R,7aS)-6-[6-(dimethylamino)-2-methylpurin-9-yl]-4a,7-difluoro-7-methyl-2-oxo-6,7a-dihydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]ethyl] 2,2-dimethylpropanethioate has a molecular weight of 549.54 g/mol, XLogP of 3.97, 6 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for S-[2-[[(4aS,6R,7R,7aS)-6-[6-(dimethylamino)-2-methylpurin-9-yl]-4a,7-difluoro-7-methyl-2-oxo-6,7a-dihydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]ethyl] 2,2-dimethylpropanethioate is sourced from PubChem (CID 158339005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).